ACE inhibitors from <i>Suaeda salsa</i>: 3D-QSAR modeling, metabolomics, molecular docking and molecular dynamics simulations.

ABSTRACT: Inhibition of ACE is considered as one of the main strategies to reduce hypertension. ACE inhibitors derived from Suaeda salsa (S. salsa) present a novel antihypertensive agent source. This study employed 3D-QSAR pharmacophore, metabolomics, docking-based screening, and molecular dynamics simulations to identify ACE inhibitors from S. salsa. A set of 53 known molecules was chemically diverse to construct a 3D-QSAR model for predictive purposes. S. salsa was characterized using UPLC-QqQ-MS/MS and UPLC-Q-TOF-LC-MS techniques, 211 and 586 kinds of bioactive metabolites were identified, respectively. A total of 680 compounds were collected for database construction and virtual screening. An ADMET assessment was conducted to evaluate drug-likeness and pharmacokinetic

SUBMITTER: Yue G 

PROVIDER: S-EPMC11192713 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature